tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate

C18H29NO2 — CID 177166633

IUPACtert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
SMILESCCC(Cc1ccc(C)cc1)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-7-16(12-15-10-8-13(2)9-11-15)14(3)19-17(20)21-18(4,5)6/h8-11,14,16H,7,12H2,1-6H3,(H,19,20)
InChIKeyROIKQCMSBOZEBT-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate

tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate (PubChem CID 177166633) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
PubChem CID177166633
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
SMILESCCC(Cc1ccc(C)cc1)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-7-16(12-15-10-8-13(2)9-11-15)14(3)19-17(20)21-18(4,5)6/h8-11,14,16H,7,12H2,1-6H3,(H,19,20)
InChIKeyROIKQCMSBOZEBT-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate (CID 177166633) is tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate is CCC(Cc1ccc(C)cc1)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate?
The InChIKey is ROIKQCMSBOZEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-7-16(12-15-10-8-13(2)9-11-15)14(3)19-17(20)21-18(4,5)6/h8-11,14,16H,7,12H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate?
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate has a molecular weight of 291.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate is sourced from PubChem (CID 177166633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).